Gaussian 09 GINC-KIMIK2023 CBGUSER 000241806 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.0705999999998 0 1 AuxInfo=1/0/N:18,16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s17;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32628.inp" -scrdir="/scratch/" chk=000241806.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000241806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 18 18 18 4 17 13 17 27 5 7 19 6 9 8 10 8 11 12 13 20 14 21 15 22 16 23 14 24 16 25 26 18 28 29 30 1.9724 1.2124 1.4297 1.4174 1.0221 1.5123 1.5088 1.112 1.4297 1.3801 1.4686 1.3868 1.4309 1.3834 1.3863 1.4157 1.0967 1.4023 1.0887 1.4082 1.0886 1.4076 1.0866 1.4088 1.0872 1.3942 1.0889 1.0894 1.5033 1.0982 1.1043 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 13 13 17 1 1 1 5 5 7 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 11 11 16 12 12 15 2 2 3 17 17 17 28 28 29 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 27 27 5 7 19 7 19 19 6 9 9 8 10 10 8 11 11 7 12 12 13 20 20 14 21 21 15 22 22 16 23 23 9 14 14 13 24 24 16 25 25 15 26 26 3 18 18 28 29 30 29 30 30 126.2346 115.4673 118.2965 110.8712 111.0158 105.8186 103.4678 112.7264 113.0774 109.7825 128.5381 121.6738 108.4849 120.0782 131.4368 109.9251 129.1698 120.904 108.3342 131.2346 120.4308 117.7251 121.3134 120.9583 119.0278 120.893 120.0792 118.3076 121.136 120.5528 118.3949 121.1352 120.4698 121.782 117.1919 121.0252 120.4693 118.9019 120.6289 120.9068 119.1846 119.9082 121.055 119.1609 119.784 122.5551 123.9784 113.4663 112.6245 109.6032 112.713 106.671 108.1823 106.7052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 17 17 27 27 13 13 27 27 1 1 7 7 19 19 1 1 5 5 19 19 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 3 3 9 9 11 11 25 25 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 18 9 14 9 14 2 18 2 18 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 20 13 20 7 12 7 12 14 21 14 21 6 12 6 12 15 22 15 22 16 23 16 23 3 14 3 14 13 24 13 24 16 25 16 25 15 26 15 26 10 24 10 24 12 26 12 26 28 29 30 28 29 30 -5.7349 174.6018 174.7439 -4.9194 -0.7369 179.4403 178.7721 -1.0506 119.7891 -61.0765 0.7127 179.8472 -121.7868 57.3476 -119.6978 60.6894 -0.7212 179.6659 121.5445 -58.0683 -0.4573 179.4769 -179.6618 0.2724 -179.12 1.5296 -0.0771 -179.4275 -0.0123 179.7462 -179.9363 -0.1779 -0.2455 179.7977 179.6712 -0.2855 0.4786 -179.3107 -179.8712 0.3395 179.2043 -1.4761 -0.3715 178.9481 -179.8465 0.2682 -0.1124 -179.9977 -179.7866 -0.1361 -0.4337 179.2168 0.036 -179.9401 179.9931 0.017 0.1924 179.9669 -179.1313 0.6432 -0.066 -179.9412 179.82 -0.0552 179.8257 -0.1986 0.1597 -179.8646 0.0274 179.9019 -179.7455 0.1289 118.8953 0.318 -118.3582 -61.2849 -179.8621 61.4616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8646 NPrTT= 44059 LenC2= 7705 LenP2D= 25578. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 2.83D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00620 0.00723 0.01236 0.01347 0.01376 0.01459 0.01528 0.01572 0.01705 0.01746 0.01824 0.01979 0.02013 0.02039 0.02081 0.02084 0.02137 0.02140 0.02161 0.02168 0.02176 0.02191 0.03504 0.03730 0.07140 0.07517 0.07566 0.09578 0.13693 0.14037 0.15677 0.15992 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16024 0.16088 0.16336 0.21998 0.22435 0.22666 0.23105 0.23620 0.24106 0.24542 0.24605 0.24980 0.24992 0.25461 0.29769 0.30574 0.31515 0.32372 0.33214 0.33696 0.33900 0.33938 0.34832 0.34907 0.34949 0.34973 0.35069 0.35177 0.35353 0.36113 0.36721 0.38572 0.41086 0.41575 0.41852 0.43007 0.43988 0.44104 0.44394 0.45360 0.46701 0.46907 0.48127 0.49610 0.55300 0.87199 RFO step: Lambda=-9.37639395D-06. 1 2 3 0.00155426 0.00000293 0.00000000 0.00000486 0.00000409 0.00000409 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.92244 2.39240 2.68868 2.64342 1.93355 2.86249 2.85967 2.08051 2.69624 2.64766 2.78964 2.66400 2.69992 2.65303 2.66472 2.69153 2.06268 2.66284 2.06901 2.67778 2.06972 2.67484 2.07016 2.69260 2.07444 2.67787 2.06953 2.07047 2.89006 2.08956 2.07640 2.08963 2.25039 2.01109 2.02169 1.94376 1.94232 1.75313 1.81749 2.00277 2.00888 1.90613 2.24195 2.13494 1.89909 2.08530 2.29860 1.90928 2.26153 2.11228 1.89274 2.29201 2.09825 2.05747 2.13658 2.08896 2.07654 2.11512 2.09150 2.07135 2.10625 2.10534 2.07213 2.11222 2.09882 2.14358 2.04316 2.09645 2.11565 2.08507 2.08247 2.10271 2.09192 2.08854 2.10965 2.08874 2.08479 2.15708 2.14032 1.98577 1.94199 1.89221 1.94262 1.89882 1.88817 1.89921 -0.04230 3.10274 3.10519 -0.03295 -0.00550 3.14023 3.13016 -0.00730 2.08520 -1.07621 -0.00982 3.11195 -2.22136 0.90042 -2.08747 1.06894 0.00852 -3.11826 2.21623 -0.91055 0.00764 3.13033 -3.11559 0.00710 -3.12551 0.03639 -0.00606 -3.12735 -0.00212 3.11781 -3.12168 -0.00175 -0.00187 -3.13761 3.11576 -0.01998 -0.00426 -3.12703 3.12401 0.00124 3.12412 -0.04104 -0.00116 3.11686 -3.11925 0.01758 -0.00144 3.13539 -3.13803 0.00001 -0.01617 3.12187 -0.00406 3.14045 3.13176 -0.00692 0.00134 3.13773 -3.11669 0.01970 0.00164 -3.13921 -3.13523 0.00710 -3.13988 -0.00120 0.00507 -3.13944 -0.00161 3.13924 -3.13800 0.00284 2.09187 0.00441 -2.08391 -1.05381 -3.14127 1.05360 0.00026 -0.00139 0.00037 0.00082 -0.00008 0.00026 0.00024 -0.00006 0.00041 0.00022 0.00030 0.00004 0.00044 0.00022 0.00015 0.00022 -0.00003 0.00065 0.00014 0.00059 0.00013 0.00064 0.00015 0.00004 0.00010 0.00008 0.00012 0.00010 0.00005 0.00011 0.00017 0.00012 -0.00009 -0.00007 0.00016 -0.00021 -0.00012 0.00023 0.00004 0.00002 0.00002 0.00000 0.00009 -0.00009 -0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00005 -0.00003 0.00001 0.00001 0.00014 -0.00014 0.00000 0.00005 -0.00001 -0.00004 0.00006 0.00004 -0.00010 0.00005 0.00002 -0.00007 -0.00008 0.00010 -0.00002 -0.00006 -0.00005 0.00012 -0.00002 -0.00003 0.00005 -0.00005 -0.00002 0.00007 -0.00008 0.00054 -0.00046 0.00022 0.00011 0.00018 -0.00018 -0.00016 -0.00019 0.00002 0.00001 -0.00001 -0.00002 0.00006 -0.00007 0.00009 -0.00004 -0.00013 -0.00016 0.00010 0.00007 0.00002 0.00000 0.00019 0.00021 -0.00009 -0.00008 -0.00003 -0.00001 -0.00006 -0.00003 -0.00004 -0.00001 0.00004 -0.00002 0.00001 -0.00005 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00006 0.00003 0.00005 0.00002 -0.00003 0.00002 -0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00004 0.00005 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00009 -0.00007 -0.00003 0.00003 0.00006 0.00010 -0.00078 -0.00028 -0.00010 0.00042 -0.00002 0.00053 0.00056 0.00001 0.00017 0.00017 0.00014 0.00020 0.00017 0.00014 0.00020 0.00002 0.00003 0.00032 0.00011 0.00039 0.00009 0.00035 0.00012 0.00010 0.00011 0.00009 0.00010 0.00009 0.00025 0.00010 0.00006 0.00011 -0.00072 0.00031 0.00041 0.00041 0.00051 0.00132 -0.00023 -0.00099 -0.00099 0.00008 0.00002 -0.00009 0.00005 -0.00003 -0.00001 0.00007 -0.00002 -0.00004 0.00004 -0.00001 -0.00002 0.00013 -0.00019 0.00006 0.00007 0.00001 -0.00008 0.00009 0.00009 -0.00017 0.00009 0.00004 -0.00013 -0.00054 0.00050 0.00004 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0.00077 0.00009 -0.00029 -0.00003 -0.00029 0.00010 0.00006 -0.00063 0.00003 0.00046 0.00010 0.00053 -0.00109 0.00056 -0.00315 -0.00268 0.00117 0.00009 0.00201 0.00215 0.00013 0.00028 -0.00042 -0.00017 0.00009 0.00008 0.00015 0.00010 -0.00026 -0.00019 0.00007 0.00012 0.00040 -0.00055 0.00018 0.00018 -0.00016 -0.00002 0.00013 0.00018 -0.00028 0.00005 0.00008 -0.00013 0.00057 -0.00047 -0.00010 -0.00017 -0.00035 0.00052 0.00005 -0.00015 0.00011 -0.00009 -0.00009 0.00017 0.00036 0.00079 -0.00114 0.00114 0.00032 0.00136 -0.00110 -0.00055 -0.00126 0.00186 0.00157 0.00060 0.00031 -0.00083 -0.00125 0.00043 0.00001 -0.00440 -0.00510 0.00038 -0.00032 -0.00378 -0.00448 0.00481 0.00517 -0.00028 0.00008 0.00380 0.00416 -0.00034 -0.00017 0.00030 0.00047 0.00063 -0.00102 -0.00015 -0.00180 0.00016 0.00021 -0.00004 0.00000 -0.00032 -0.00095 -0.00010 -0.00073 0.00008 0.00004 -0.00024 -0.00027 -0.00023 0.00136 0.00016 0.00176 -0.00020 0.00076 -0.00015 0.00080 -0.00062 -0.00032 0.00098 0.00128 -0.00014 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-0.00088 -0.00321 -0.00384 0.00086 0.00024 -0.00126 -0.00188 0.00372 0.00403 -0.00075 -0.00043 0.00130 0.00162 -0.00068 -0.00020 -0.00011 0.00037 0.00060 -0.00134 -0.00009 -0.00203 0.00019 0.00055 -0.00036 -0.00001 -0.00033 -0.00102 0.00027 -0.00041 0.00037 0.00006 0.00009 -0.00022 -0.00021 0.00160 0.00014 0.00195 -0.00059 0.00050 -0.00020 0.00089 -0.00050 -0.00023 0.00137 0.00165 0.00002 -0.00034 0.00070 0.00033 0.00037 0.00085 -0.00145 -0.00097 0.00071 0.00031 -0.00037 -0.00077 0.00052 0.00089 0.00026 0.00063 -0.00080 -0.00041 -0.00128 -0.00089 -0.00207 -0.00154 -0.00090 0.00046 0.00099 0.00163 3.92352 2.39046 2.68982 2.64534 1.93338 2.86302 2.86010 2.08046 2.69718 2.64774 2.79024 2.66365 2.70092 2.65314 2.66459 2.69194 2.06261 2.66403 2.06926 2.67878 2.06992 2.67596 2.07038 2.69240 2.07451 2.67768 2.06973 2.07062 2.88969 2.08969 2.07692 2.08984 2.25020 2.01032 2.02266 1.94101 1.94015 1.75561 1.81736 2.00382 2.01007 1.90632 2.24225 2.13443 1.89897 2.08537 2.29866 1.90950 2.26161 2.11198 1.89259 2.29207 2.09835 2.05800 2.13584 2.08920 2.07680 2.11498 2.09140 2.07156 2.10652 2.10489 2.07227 2.11234 2.09857 2.14360 2.04319 2.09639 2.11536 2.08467 2.08316 2.10272 2.09169 2.08876 2.10949 2.08861 2.08509 2.15700 2.14200 1.98418 1.94337 1.89271 1.94416 1.89746 1.88752 1.89767 -0.04166 3.10312 3.10446 -0.03395 -0.00519 3.13797 3.13184 -0.00817 2.08199 -1.08005 -0.00896 3.11219 -2.22262 0.89853 -2.08375 1.07297 0.00777 -3.11869 2.21753 -0.90893 0.00697 3.13013 -3.11569 0.00748 -3.12491 0.03505 -0.00615 -3.12938 -0.00193 3.11836 -3.12204 -0.00176 -0.00220 -3.13862 3.11603 -0.02039 -0.00389 -3.12697 3.12409 0.00102 3.12392 -0.03944 -0.00103 3.11881 -3.11984 0.01808 -0.00164 3.13628 -3.13853 -0.00022 -0.01479 3.12352 -0.00404 3.14010 3.13246 -0.00659 0.00171 3.13858 -3.11814 0.01873 0.00235 -3.13890 -3.13561 0.00633 -3.13936 -0.00032 0.00533 -3.13881 -0.00241 3.13883 -3.13929 0.00196 2.08980 0.00287 -2.08480 -1.05336 -3.14028 1.05523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001393 0.000194 0.008883 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.418662e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 18 18 18 4 17 13 17 27 5 7 19 6 9 8 10 8 11 12 13 20 14 21 15 22 16 23 14 24 16 25 26 18 28 29 30 2.0757 1.266 1.4228 1.3988 1.0232 1.5148 1.5133 1.101 1.4268 1.4011 1.4762 1.4097 1.4287 1.4039 1.4101 1.4243 1.0915 1.4091 1.0949 1.417 1.0952 1.4155 1.0955 1.4249 1.0977 1.4171 1.0951 1.0956 1.5294 1.1057 1.0988 1.1058 -DE/DX = 0.0003|-DE/DX = -0.0014|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 13 13 17 1 1 1 5 5 7 4 4 6 5 5 8 4 4 8 6 6 7 5 5 13 6 6 14 7 7 15 8 8 16 3 3 9 10 10 13 11 11 16 12 12 15 2 2 3 17 17 17 28 28 29 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 17 27 27 5 7 19 7 19 19 6 9 9 8 10 10 8 11 11 7 12 12 13 20 20 14 21 21 15 22 22 16 23 23 9 14 14 13 24 24 16 25 25 15 26 26 3 18 18 28 29 30 29 30 30 128.9379 115.2272 115.8341 111.3692 111.2869 100.4468 104.1346 114.75 115.1003 109.213 128.4541 122.323 108.8096 119.479 131.7001 109.3939 129.5763 121.0245 108.4458 131.3223 120.2208 117.8841 122.4172 119.6885 118.9771 121.1877 119.8343 118.6796 120.6793 120.6272 118.7244 121.0214 120.2536 122.8179 117.0642 120.1177 121.2176 119.4655 119.3167 120.4766 119.8583 119.6645 120.8741 119.6762 119.4497 123.5918 122.6313 113.7765 111.2678 108.4154 111.304 108.7945 108.1842 108.8169 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 17 17 27 27 13 13 27 27 1 1 7 7 19 19 1 1 5 5 19 19 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 11 11 4 4 8 8 6 6 7 7 5 5 20 20 6 6 21 21 7 7 22 22 8 8 23 23 3 3 9 9 11 11 25 25 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 13 13 13 13 17 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 18 18 18 18 18 9 14 9 14 2 18 2 18 6 9 6 9 6 9 8 11 8 11 8 11 8 10 8 10 13 20 13 20 7 12 7 12 14 21 14 21 6 12 6 12 15 22 15 22 16 23 16 23 3 14 3 14 13 24 13 24 16 25 16 25 15 26 15 26 10 24 10 24 12 26 12 26 28 29 30 28 29 -2.4239 177.774 177.9143 -1.8878 -0.3151 179.9218 179.345 -0.4181 119.4732 -61.6622 -0.5627 178.3019 -127.2743 51.5903 -119.6032 61.2456 0.4882 -178.663 126.9807 -52.1705 0.4378 179.3548 -178.51 0.407 -179.0786 2.0848 -0.3474 -179.184 -0.1216 178.6372 -178.8589 -0.1001 -0.1069 -179.7715 178.52 -1.1446 -0.2442 -179.1655 178.9924 0.0711 178.999 -2.3516 -0.0667 178.5827 -178.7201 1.0073 -0.0827 179.6446 -179.7958 0.0005 -0.9263 178.87 -0.2328 179.9343 179.4364 -0.3965 0.0768 179.7786 -178.5733 1.1285 0.0939 -179.8634 -179.6356 0.4071 -179.902 -0.0688 0.2902 -179.8766 -0.0921 179.8653 -179.7944 0.163 119.8552 0.2528 -119.399 -60.3791 -179.9814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:18,16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s17;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.243258 0.000000 5.755187 2.308388 0.000000 1.972400 4.980132 5.085140 0.000000 2.881465 4.123808 3.720033 1.512307 0.000000 3.867087 5.216844 4.217737 2.407251 1.429747 0.000000 2.881238 6.344974 6.077573 1.508842 2.372035 2.350846 0.000000 3.868437 6.451500 5.665108 2.407435 2.352121 1.468613 1.430933 0.000000 3.477366 2.793623 2.485978 2.606196 1.380056 2.453741 3.728800 3.668201 0.000000 5.039721 5.289548 3.720594 3.719231 2.440292 1.386841 3.714331 2.603065 2.849571 0.000000 3.486389 7.586463 7.451177 2.612905 3.734633 3.666025 1.383416 2.448435 5.065946 4.981376 0.000000 5.044298 7.769284 6.781146 3.720269 3.714062 2.600539 2.445211 1.386343 4.982931 3.300218 2.843657 0.000000 4.754890 2.917924 1.429679 3.849635 2.393012 2.789638 4.704178 4.235584 1.415668 2.440257 6.085813 5.364497 0.000000 5.403293 4.303924 2.422731 4.279622 2.783881 2.403571 4.699681 3.827847 2.458626 1.402311 6.051602 4.679649 1.408830 0.000000 4.759071 8.738806 8.329514 3.851127 4.705899 4.232567 2.396787 2.786169 6.083494 5.363456 1.408225 2.439222 6.914689 6.613654 0.000000 5.399505 8.815956 8.042710 4.273118 4.696619 3.825033 2.780469 2.399810 6.048508 4.682847 2.438017 1.407559 6.614128 6.042118 1.394228 0.000000 5.932157 1.212422 1.417446 5.521196 4.391451 5.218150 6.741211 6.590286 3.016022 4.970763 8.063294 7.818093 2.539454 3.769086 9.096340 8.989522 0.000000 7.354867 2.401500 2.442573 7.022733 5.863804 6.590707 8.225517 8.002851 4.497116 6.162099 9.557079 9.180688 3.820720 4.839119 10.565630 10.399455 1.503312 0.000000 2.514482 4.943742 5.391246 1.111985 2.196119 3.193778 2.197369 3.195722 2.978616 4.433861 2.996696 4.437457 4.284252 4.868736 4.294976 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6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21420 0.77402 1.36363 1.15960 1.13175 0.55381 0.36511 0.33888 0.03112 0.02481 0.02361 1.13242 0.85926 0.97064 0.83994 1.30778 1.09432 1.01774 0.40103 0.23227 0.36164 1.15917 0.83111 0.82229 0.76045 0.96261 0.99075 1.15772 0.14300 0.17607 0.47534 1.17438 0.81390 0.70624 0.94707 0.90535 0.84498 0.84699 0.23170 0.13141 0.25422 1.17435 0.81363 0.75315 0.40292 0.93756 0.88575 0.78034 -0.15900 -0.18885 0.20548 1.17430 0.81371 0.75360 0.43962 0.91134 0.92661 0.79307 -0.05995 -0.15205 0.20475 1.17434 0.81372 0.75496 0.37462 0.91421 0.90249 0.78971 -0.12362 -0.15647 0.19558 1.17433 0.81369 0.75656 0.42788 0.92362 0.91965 0.77789 -0.06875 -0.12254 0.20209 1.17427 0.81387 0.74429 0.61739 0.93634 0.94600 0.77227 0.09180 0.20693 0.21730 1.17432 0.81400 0.74873 0.54125 0.92420 0.94358 0.77299 0.09922 0.14362 0.23480 1.17434 0.81398 0.75142 0.55955 0.92634 0.94951 0.76136 0.03271 0.19773 0.22854 1.17432 0.81401 0.74947 0.53947 0.92272 0.94390 0.77512 0.05220 0.19742 0.24178 1.17438 0.81403 0.76597 0.29850 0.80996 0.95533 0.81131 -0.10056 -0.24347 0.19323 1.17431 0.81408 0.74586 0.55267 0.92832 0.91376 0.80063 0.18294 0.12284 0.26096 1.17438 0.81413 0.75556 0.51193 0.93913 0.91725 0.76570 0.13580 -0.01320 0.24049 1.17439 0.81410 0.75641 0.51322 0.93244 0.92661 0.75786 0.08676 0.03425 0.23618 1.17451 0.81415 0.79557 0.21689 0.91417 0.84178 0.74614 0.04664 0.07237 0.14481 1.17415 0.81428 0.72496 0.72028 0.87821 0.94790 0.93179 0.15567 0.26262 0.21018 0.50256 0.17841 0.50033 0.17103 0.51900 0.23537 0.51779 0.22490 0.52017 0.23461 0.51960 0.25195 0.51873 0.24902 0.51893 0.25063 0.49806 0.19558 0.50735 0.24927 0.50332 0.23033 0.50769 0.25017 1.5592 -4.7454 -0.3785 5.0093 -86.4367 -109.9354 -118.3122 -12.5006 4.9107 -4.1716 18.4580 -5.0406 -13.4174 -12.5006 4.9107 -4.1716 75.3136 -115.0704 -26.7896 -11.1256 -81.1317 1.9014 13.9226 -18.7205 -6.9959 9.7710 -5192.5134 -1644.9906 -277.7975 -106.9595 87.7745 56.6142 -91.2725 27.6511 -68.6188 -1280.5887 -1156.6454 -325.6326 -35.4986 30.4049 24.0238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:18,16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s17;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397169 0.000000 5.859292 2.349284 0.000000 2.075663 5.132360 5.117404 0.000000 2.982313 4.268229 3.748495 1.514766 0.000000 3.952890 5.357691 4.251247 2.398478 1.426788 0.000000 2.979768 6.506957 6.122306 1.513274 2.388316 2.356943 0.000000 3.955540 6.605820 5.706526 2.401490 2.360752 1.476216 1.428735 0.000000 3.577917 2.910185 2.499904 2.626256 1.401081 2.477195 3.764239 3.700659 0.000000 5.139756 5.407685 3.737027 3.731200 2.450034 1.409726 3.743222 2.633499 2.870004 0.000000 3.590481 7.766374 7.515755 2.639714 3.771212 3.693073 1.403924 2.465748 5.120318 5.030677 0.000000 5.148522 7.944175 6.841347 3.738327 3.745255 2.629941 2.461259 1.410109 5.037532 3.345104 2.862120 0.000000 4.858384 2.993934 1.422787 3.877341 2.420379 2.830604 4.751089 4.283789 1.424298 2.469224 6.152536 5.433496 0.000000 5.499991 4.393902 2.428851 4.292888 2.794530 2.428510 4.730721 3.860429 2.468905 1.409116 6.103287 4.730004 1.424860 0.000000 4.867092 8.930470 8.405882 3.885408 4.753082 4.274563 2.426603 2.820405 6.150471 5.426811 1.417019 2.463778 6.996198 6.679895 0.000000 5.513319 9.004311 8.112426 4.305610 4.739469 3.862174 2.809515 2.431141 6.113155 4.735986 2.460265 1.415464 6.691588 6.100466 1.417070 0.000000 6.079144 1.266003 1.398840 5.617193 4.470034 5.283109 6.839155 6.669868 3.076162 5.001556 8.183671 7.911578 2.546121 3.775798 9.221228 9.099608 0.000000 7.542796 2.455558 2.453711 7.143486 5.958649 6.660415 8.340087 8.088422 4.578486 6.184447 9.696640 9.272908 3.840193 4.839509 10.702761 10.511938 1.529354 0.000000 2.519763 5.086003 5.425855 1.100957 2.214275 3.228886 2.217114 3.233013 2.990961 4.489527 3.017582 4.499264 4.320387 4.913022 4.339001 4.930925 5.733383 7.251305 0.000000 3.464730 2.196932 2.747244 2.940435 2.189549 3.475933 4.322217 4.548142 1.091525 3.961328 5.573925 5.934086 2.181753 3.454983 6.748386 6.895462 2.787688 4.307752 3.022798 0.000000 6.005999 6.437714 4.600907 4.585453 3.452948 2.187377 4.289950 2.963422 3.964773 1.094871 5.427452 3.196979 3.456868 2.172422 5.546957 4.606269 5.932749 7.002985 5.371477 5.056036 0.000000 3.455030 7.974100 8.032753 2.935777 4.316047 4.532364 2.177080 3.460847 5.556250 5.919587 1.095247 3.957197 6.736043 6.875686 2.188340 3.455018 8.543089 10.071572 3.035174 5.815045 6.414797 0.000000 6.010705 8.285918 6.896407 4.587117 4.284000 2.954354 3.461220 2.186479 5.429639 3.190770 3.957565 1.095484 5.547140 4.593426 3.455040 2.183143 8.086907 9.349724 5.374635 6.421699 2.690931 5.052649 0.000000 6.549106 4.888786 2.628036 5.389441 3.892220 3.423366 5.766194 4.785532 3.458176 2.170817 7.115912 5.479191 2.183344 1.097747 7.592859 6.884965 4.022798 4.777259 5.996874 4.354082 2.493804 7.928225 5.153680 0.000000 5.585182 9.909460 9.476248 4.804083 5.791386 5.368186 3.421590 3.915470 7.180388 6.516461 2.180019 3.450400 8.072179 7.774968 1.095147 2.177973 10.254929 11.748138 5.144733 7.719042 6.598816 2.520299 4.351698 8.684187 0.000000 6.560831 10.028481 9.016108 5.400114 5.773359 4.787284 3.905079 3.425792 7.125812 5.486995 3.447411 2.177066 7.605220 6.886343 2.176058 1.095645 10.063595 11.442449 6.012658 7.946683 5.169543 4.353650 2.509867 7.574749 2.497766 0.000000 6.740998 3.221856 1.023193 5.941594 4.496776 4.740458 6.810427 6.216548 3.380094 3.938038 8.213865 7.221346 2.076580 2.530812 8.994184 8.558921 2.061816 2.507418 6.314644 3.751473 4.615186 8.812594 7.124050 2.278354 10.081041 9.391330 0.000000 7.840006 3.181301 2.760187 7.577732 6.333378 6.920465 8.708888 8.366231 5.000491 6.330198 10.081238 9.495443 4.130964 4.964315 11.034340 10.770666 2.188241 1.105747 7.823553 4.836841 7.072271 10.503037 9.502335 4.766107 12.092533 11.668232 2.563491 0.000000 7.848678 2.559246 3.369026 7.616042 6.574970 7.429723 8.915541 8.810839 5.173972 7.092970 10.228113 10.058010 4.669684 5.795602 11.319131 11.240155 2.146617 1.098785 7.613482 4.688494 7.967797 10.501086 10.215836 5.824433 12.335134 12.209219 3.575112 1.792450 0.000000 8.244940 3.179352 2.760669 7.598471 6.349425 6.920463 8.714980 8.362228 5.020387 6.315738 10.081833 9.477389 4.132154 4.947365 11.022337 10.750392 2.188727 1.105787 7.667114 4.878206 7.047157 10.513932 9.476069 4.733932 12.078912 11.640700 2.559111 1.791255 1.792733 0.000000 0.5364409 0.1999413 0.1512348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8646 NPrTT= 44059 LenC2= 7681 LenP2D= 25423. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 3.03D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -720.938711622057 -720.925922220216 0.012789401841 -721.135420340106 -0.209498119890 -721.130119603413 0.005300736693 -721.227390740375 -0.097271136962 -721.241426936872 -0.014036196496 -721.242221098937 -0.000794162065 -721.242421527489 -0.000200428552 -721.242432285691 -0.000010758202 -721.242434315079 -0.000002029389 -721.242434550868 -0.000000235789 -721.242434574948 -0.000000024080 -721.242434577121 -0.000000002173 -721.242434577607 -0.000000000486 -721.242434577643 -0.000000000036 -721.242434577636 0.000000000008 -721.242434578 16 7.095019782878e+02 -3.984043600362e+03 1.397843678202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 939524096 MDV= 716444782 LenX= 716444782 LenY= 716402316 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.13439412e-01 -1.86699749e+00 -1.48920074e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002702232 0.019228404 0.014737053 -0.020351487 0.068631719 -0.017933108 -0.002788812 0.004954260 -0.000860164 0.000305363 -0.010979903 -0.017498800 -0.011881363 -0.008302512 -0.001215874 -0.008227614 0.016411334 -0.002216129 0.008317463 -0.007654172 -0.000351297 0.012277503 0.012035163 -0.001391079 0.008055539 0.011820527 -0.001858719 0.002527224 -0.011329315 0.001925682 -0.005832072 0.006042413 -0.002125685 -0.006930048 -0.007987866 0.001156817 0.019040147 0.001145450 0.000019098 -0.003290168 -0.003443567 0.000618714 -0.009095437 0.010673203 -0.001668443 -0.004116202 -0.013077748 0.001807452 0.009905995 -0.068088512 0.017210271 0.018646980 0.004722929 -0.000493715 -0.000253305 -0.000211375 0.006405428 -0.000956138 -0.005373854 0.000622930 -0.001498584 -0.004295389 0.000497365 -0.000674802 0.004578769 -0.000367310 0.000319272 -0.006079086 0.000758123 0.005187482 -0.004639879 0.000720247 -0.004524893 0.001004171 -0.000223080 -0.003929944 -0.002220053 0.000307818 0.002133336 0.001035999 -0.000366970 -0.000942235 -0.003212208 0.004541430 -0.003402339 -0.000232953 -0.000075608 -0.000723091 -0.005155951 -0.002682448 0.068631719 0.012700838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -721.252679432402 -721.253061497020 -0.000382064618 -721.253062290851 -0.000000793832 -721.253063450432 -0.000001159581 -721.253064319952 -0.000000869520 -721.253064406977 -0.000000087026 -721.253064409486 -0.000000002509 -721.253064410152 -0.000000000666 -721.253064410222 -0.000000000070 -721.253064410224 -0.000000000001 -721.253064410 10 7.087930284281e+02 -3.957218079786e+03 1.384753481860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=227450120. IVT= 147145 IEndB= 147145 NGot= 939524096 MDV= 716444782 LenX= 716444782 LenY= 716402316 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.746363 -14.053375 -10.017059 -9.966783 -9.966299 -9.925133 -9.923499 -9.923010 -9.922171 -9.921618 -9.921000 -9.915429 -9.914635 -9.914558 -9.912895 -9.912592 -9.910928 -0.959627 -0.873912 -0.823511 -0.777099 -0.749653 -0.721081 -0.697042 -0.686658 -0.684884 -0.652364 -0.625538 -0.595221 -0.555792 -0.551036 -0.531537 -0.520342 -0.486583 -0.472879 -0.443644 -0.435232 -0.422026 -0.416188 -0.403693 -0.402241 -0.395251 -0.391748 -0.378664 -0.373594 -0.367205 -0.358551 -0.353329 -0.342495 -0.330428 -0.323895 -0.321275 -0.308074 -0.304568 -0.284584 -0.247278 -0.241079 -0.234535 -0.231828 -0.224790 -0.211650 -0.191961 -0.096345 -0.070444 -0.040845 -0.035980 -0.013109 0.005764 0.036036 0.047349 0.056274 0.061399 0.081182 0.088007 0.095943 0.098992 0.115093 0.121199 0.126787 0.128526 0.130666 0.137993 0.145576 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7.087930284281D+02 PT1613.200S 2018-01-19T03:13:35.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.019467 -0.217051 -0.478500 -0.856247 0.394678 0.195012 0.360470 0.195576 -0.520473 -0.396708 -0.395483 -0.410401 0.521311 -0.496364 -0.241187 -0.232236 0.232951 -0.820036 0.319030 0.328641 0.245629 0.257314 0.245226 0.228455 0.232251 0.230447 0.306362 0.243379 0.266348 0.242141 0.00000 -9.92513 -9.92350 -9.92301 -9.92217 -9.92162 -9.92100 -9.91543 -9.91464 -9.91456 -9.91289 -9.91259 -9.91093 -0.95963 -0.87391 -0.82351 -0.77710 -0.74965 -0.72108 -0.69704 -0.68666 -0.68488 -0.65236 -0.62554 -0.59522 -0.55579 -0.55104 -0.53154 -0.52034 -0.48658 -0.47288 -0.44364 -0.43523 -0.42203 -0.41619 -0.40369 -0.40224 -0.39525 -0.39175 -0.37866 -0.37359 -0.36720 -0.35855 -0.35333 -0.34249 -0.33043 -0.32390 -0.32127 -0.30807 -0.30457 -0.28458 -0.24728 -0.24108 -0.23453 -0.23183 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74636 -14.05337 -10.01706 -9.96678 -9.96630 -9.92513 -9.92350 -9.92301 -9.92217 -9.92162 -9.92100 -9.91543 -9.91464 -9.91456 -9.91289 -9.91259 -9.91093 -0.95963 -0.87391 -0.82351 -0.77710 -0.74965 -0.72108 -0.69704 -0.68666 -0.68488 -0.65236 -0.62554 -0.59522 -0.55579 -0.55104 -0.53154 -0.52034 -0.48658 -0.47288 -0.44364 -0.43523 -0.42203 -0.41619 -0.40369 -0.40224 -0.39525 -0.39175 -0.37866 -0.37359 -0.36720 -0.35855 -0.35333 -0.34249 -0.33043 -0.32390 -0.32127 -0.30807 -0.30457 -0.28458 -0.24728 -0.24108 -0.23453 -0.23183 -0.22479 -0.21165 -0.19196 -0.09634 -0.07044 -0.04085 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-0.09383 0.15633 -0.04879 0.35922 -0.04076 -0.10809 -0.12315 0.36432 0.08710 0.08579 -0.05616 -0.13150 -0.08920 -0.02998 -0.10353 -0.01024 -0.01513 -0.00259 0.01568 -0.12673 0.00849 0.00260 -0.00525 0.00052 0.00207 -0.00012 -0.00144 -0.00279 0.00385 -0.00713 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.21614 0.77109 1.35716 1.14156 1.13976 0.56555 0.38216 0.37065 0.03289 0.02470 0.02517 1.13252 0.85919 0.97384 0.86535 1.31117 1.05092 1.01397 0.42735 0.23983 0.37983 1.15915 0.83111 0.82397 0.74898 0.96876 0.99234 1.15830 0.12982 0.16474 0.47266 1.17447 0.81389 0.71388 0.91979 0.89936 0.83768 0.82044 0.23849 0.14699 0.25746 1.17436 0.81368 0.75182 0.43084 0.92896 0.88496 0.78235 -0.16045 -0.19535 0.20426 1.17432 0.81373 0.75257 0.46013 0.90677 0.92124 0.78859 -0.07089 -0.15095 0.20707 1.17436 0.81375 0.75331 0.40663 0.90875 0.89874 0.79025 -0.11438 -0.16896 0.19386 1.17435 0.81372 0.75512 0.44888 0.91505 0.91694 0.77511 -0.07199 -0.13278 0.20376 1.17430 0.81389 0.74550 0.62143 0.92607 0.94411 0.76710 0.10975 0.20415 0.21874 1.17435 0.81403 0.74876 0.55146 0.91656 0.93635 0.76904 0.09727 0.14292 0.23650 1.17437 0.81400 0.75179 0.57107 0.91663 0.94470 0.75573 0.03667 0.18893 0.23068 1.17436 0.81404 0.74938 0.55203 0.91342 0.93614 0.77073 0.05063 0.19238 0.24445 1.17439 0.81408 0.76501 0.30654 0.80808 0.95035 0.81112 -0.10383 -0.23935 0.19122 1.17434 0.81409 0.74613 0.56392 0.92452 0.90515 0.79500 0.17599 0.11862 0.26153 1.17441 0.81416 0.75550 0.52614 0.93495 0.90680 0.76138 0.13226 -0.00878 0.24269 1.17443 0.81413 0.75678 0.52503 0.92760 0.91776 0.75246 0.08026 0.03921 0.23729 1.17458 0.81419 0.79391 0.24750 0.89887 0.83512 0.73402 0.06660 0.06291 0.15949 1.17419 0.81430 0.72478 0.72642 0.86841 0.94534 0.92607 0.15703 0.25925 0.20344 0.50667 0.16960 0.50258 0.16724 0.51574 0.24115 0.51439 0.23117 0.51604 0.24373 0.51543 0.26386 0.51547 0.25412 0.51575 0.25611 0.49788 0.19086 0.50500 0.25726 0.50479 0.22374 0.50513 0.25852 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.026807 -0.253975 -0.449835 -0.822461 0.384563 0.197409 0.343697 0.201821 -0.525057 -0.387240 -0.384574 -0.397558 0.522400 -0.479287 -0.239507 -0.224935 0.212811 -0.799212 0.323733 0.330175 0.243104 0.254436 0.240230 0.220702 0.230415 0.228134 0.311262 0.237739 0.271475 0.236345 0.00000 4.26153112e-01 -2.17167656e+00 -2.70081785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0832 -5.5199 -0.6865 5.6669 -87.1222 -111.4337 -119.1051 -14.1999 4.8935 -4.9979 18.7648 -5.5467 -13.2181 -14.1999 4.8935 -4.9979 57.0368 -127.0562 -31.0446 -13.4141 -94.8576 -2.3869 14.8606 -21.9832 -10.1924 10.9675 -5373.9009 -1718.2990 -295.0918 -146.4653 93.9819 57.3372 -108.2716 26.7983 -81.2875 -1334.1395 -1193.3866 -339.2965 -42.7484 30.7143 24.4792 0 -721.2530644 7.458E-9 3.954E-4 13.9511528,-4.1238086,-9.8273442,-10.5572704,3.6381834,-3.715829 C01 [X(C15H12Br1N1O1)] 0.4261531 -2.1716766 -0.2700818 @ 0.000015954 -0.000006725 0.000372929 0.000152588 -0.001345561 0.000450516 0.000166970 -0.000724346 0.000185315 0.000010325 0.000355918 -0.000819183 0.000129883 0.000416203 0.000214436 0.000077506 -0.000411929 0.000034569 -0.000035056 0.000313318 0.000157038 -0.000138128 -0.000309121 0.000042138 0.000163788 0.000027308 0.000126056 -0.000542022 0.000109370 -0.000062982 0.000353930 0.000276800 0.000085192 0.000511040 -0.000125520 -0.000051105 -0.000223805 -0.000171093 0.000061666 0.000662750 0.000077736 -0.000050637 -0.000387758 -0.000330143 0.000042508 -0.000559291 0.000192317 -0.000027447 0.000252297 0.002449280 -0.000917771 -0.000694527 -0.000327572 0.000232975 -0.000013986 -0.000138162 -0.000027863 -0.000074489 -0.000011822 -0.000089943 -0.000053730 -0.000128167 0.000048098 -0.000082696 0.000102412 -0.000091883 -0.000019221 -0.000146873 0.000050450 -0.000011084 -0.000127780 0.000035832 -0.000097876 0.000076181 -0.000041666 -0.000056153 -0.000090971 0.000026024 -0.000138893 0.000027911 0.000042028 0.000211552 -0.000030555 0.000056114 0.000216101 0.000053474 -0.000021421 0.000204032 -0.000051889 -0.000061983 290.0705999999998 AuxInfo=1/0/N:18,16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s17;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000241806 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H12BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.0705999999998 0 1 AuxInfo=1/0/N:18,16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s17;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25416.inp" -scrdir="/scratch/" chk=000241806-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241806 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002457 0.000400 0.045087 0.011161 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.791442e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1142.4185052515 205 475 205 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:18,16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s17;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.397170 0.000000 5.859293 2.349283 0.000000 2.075664 5.132361 5.117404 0.000000 2.982314 4.268229 3.748495 1.514766 0.000000 3.952890 5.357691 4.251248 2.398477 1.426788 0.000000 2.979767 6.506957 6.122306 1.513273 2.388316 2.356942 0.000000 3.955540 6.605820 5.706525 2.401489 2.360752 1.476215 1.428735 0.000000 3.577918 2.910185 2.499904 2.626256 1.401081 2.477195 3.764239 3.700659 0.000000 5.139757 5.407686 3.737027 3.731200 2.450033 1.409726 3.743222 2.633498 2.870004 0.000000 3.590481 7.766374 7.515755 2.639713 3.771212 3.693073 1.403923 2.465748 5.120318 5.030676 0.000000 5.148522 7.944176 6.841347 3.738326 3.745255 2.629941 2.461259 1.410109 5.037532 3.345104 2.862120 0.000000 4.858384 2.993934 1.422787 3.877342 2.420379 2.830605 4.751089 4.283789 1.424298 2.469225 6.152536 5.433496 0.000000 5.499992 4.393902 2.428852 4.292888 2.794530 2.428510 4.730721 3.860428 2.468905 1.409116 6.103287 4.730004 1.424860 0.000000 4.867092 8.930471 8.405882 3.885407 4.753082 4.274562 2.426603 2.820405 6.150471 5.426811 1.417019 2.463778 6.996198 6.679895 0.000000 5.513319 9.004311 8.112426 4.305609 4.739469 3.862174 2.809515 2.431141 6.113155 4.735985 2.460265 1.415463 6.691588 6.100466 1.417070 0.000000 6.079144 1.266003 1.398840 5.617193 4.470034 5.283109 6.839155 6.669868 3.076162 5.001557 8.183671 7.911579 2.546121 3.775799 9.221228 9.099608 0.000000 7.542796 2.455558 2.453710 7.143486 5.958649 6.660416 8.340087 8.088422 4.578486 6.184447 9.696640 9.272908 3.840193 4.839509 10.702761 10.511938 1.529354 0.000000 2.519763 5.086003 5.425855 1.100957 2.214275 3.228886 2.217113 3.233013 2.990961 4.489527 3.017582 4.499264 4.320387 4.913022 4.339001 4.930925 5.733383 7.251305 0.000000 3.464730 2.196932 2.747243 2.940435 2.189550 3.475934 4.322217 4.548142 1.091525 3.961328 5.573925 5.934087 2.181753 3.454984 6.748386 6.895463 2.787688 4.307751 3.022798 0.000000 6.006000 6.437715 4.600908 4.585453 3.452948 2.187378 4.289951 2.963422 3.964773 1.094871 5.427452 3.196979 3.456868 2.172422 5.546957 4.606269 5.932749 7.002985 5.371477 5.056036 0.000000 3.455030 7.974100 8.032753 2.935776 4.316047 4.532363 2.177080 3.460847 5.556250 5.919586 1.095248 3.957197 6.736043 6.875686 2.188340 3.455019 8.543089 10.071572 3.035174 5.815045 6.414797 0.000000 6.010706 8.285918 6.896407 4.587117 4.284000 2.954354 3.461220 2.186480 5.429640 3.190770 3.957565 1.095484 5.547140 4.593426 3.455040 2.183142 8.086908 9.349724 5.374635 6.421700 2.690931 5.052649 0.000000 6.549106 4.888786 2.628037 5.389441 3.892220 3.423366 5.766194 4.785532 3.458176 2.170817 7.115912 5.479192 2.183344 1.097747 7.592859 6.884965 4.022798 4.777260 5.996874 4.354082 2.493804 7.928225 5.153681 0.000000 5.585182 9.909460 9.476248 4.804082 5.791385 5.368185 3.421590 3.915470 7.180388 6.516460 2.180019 3.450399 8.072179 7.774967 1.095147 2.177973 10.254929 11.748137 5.144733 7.719042 6.598816 2.520299 4.351698 8.684187 0.000000 6.560831 10.028481 9.016108 5.400114 5.773359 4.787284 3.905080 3.425792 7.125813 5.486995 3.447411 2.177066 7.605221 6.886343 2.176058 1.095645 10.063595 11.442449 6.012658 7.946684 5.169543 4.353650 2.509867 7.574749 2.497766 0.000000 6.740999 3.221856 1.023193 5.941594 4.496776 4.740458 6.810427 6.216548 3.380094 3.938038 8.213864 7.221346 2.076579 2.530812 8.994183 8.558921 2.061816 2.507419 6.314644 3.751472 4.615186 8.812594 7.124050 2.278354 10.081040 9.391329 0.000000 7.840006 3.181300 2.760188 7.577732 6.333378 6.920466 8.708888 8.366231 5.000491 6.330199 10.081238 9.495444 4.130964 4.964316 11.034340 10.770667 2.188241 1.105747 7.823553 4.836841 7.072271 10.503037 9.502336 4.766107 12.092533 11.668232 2.563492 0.000000 7.848679 2.559246 3.369026 7.616043 6.574970 7.429724 8.915541 8.810838 5.173972 7.092970 10.228113 10.058011 4.669684 5.795603 11.319131 11.240155 2.146617 1.098785 7.613482 4.688494 7.967797 10.501086 10.215837 5.824434 12.335134 12.209219 3.575113 1.792450 0.000000 8.244940 3.179351 2.760668 7.598471 6.349425 6.920463 8.714980 8.362228 5.020387 6.315738 10.081832 9.477389 4.132154 4.947365 11.022337 10.750391 2.188727 1.105787 7.667113 4.878205 7.047157 10.513932 9.476069 4.733931 12.078912 11.640700 2.559111 1.791256 1.792734 0.000000 C15H12BrNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.0705999999998 AuxInfo=1/0/N:18,16,15,12,11,14,10,9,17,13,8,6,7,5,4,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1/rA:30BrO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s6s7;s5;s6;s7;s8;s3s9;s10s13;s11;s12s15;s2s3;s17;s4;s9;s10;s11;s12;s14;s15;s16;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5364408 0.1999413 0.1512347 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8646 NPrTT= 44059 LenC2= 7681 LenP2D= 25423. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 205 RedAO= T EigKep= 3.03D-04 NBF= 205 NBsUse= 205 1.00D-06 EigRej= -1.00D+00 NBFU= 205 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 197 198 198 199 199 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -720.958228134865 -721.043540580668 -0.085312445803 -721.103511611995 -0.059971031327 -720.750843231948 0.352668380047 -721.225225972931 -0.474382740983 -721.250320658397 -0.025094685466 -721.252906392889 -0.002585734493 -721.253045636588 -0.000139243698 -721.253065375310 -0.000019738723 -721.253069130560 -0.000003755249 -721.253069236384 -0.000000105824 -721.253069284732 -0.000000048349 -721.253069292178 -0.000000007445 -721.253069292847 -0.000000000669 -721.253069292969 -0.000000000123 -721.253069292982 -0.000000000013 -721.253069293 16 7.087930639965e+02 -3.957218619014e+03 1.384753980473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=227450456. IVT= 147481 IEndB= 147481 NGot= 939524096 MDV= 716444446 LenX= 716444446 LenY= 716401980 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523587 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=227312105. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21115 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 91 vectors produced by pass 0 Test12= 9.53D-15 1.08D-09 XBig12= 8.34D+02 2.06D+01. AX will form 91 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.53D-15 1.08D-09 XBig12= 1.29D+02 2.87D+00. 90 vectors produced by pass 2 Test12= 9.53D-15 1.08D-09 XBig12= 7.35D-01 8.12D-02. 90 vectors produced by pass 3 Test12= 9.53D-15 1.08D-09 XBig12= 4.26D-04 1.99D-03. 73 vectors produced by pass 4 Test12= 9.53D-15 1.08D-09 XBig12= 9.70D-08 2.87D-05. 12 vectors produced by pass 5 Test12= 9.53D-15 1.08D-09 XBig12= 9.81D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 9.53D-15 1.08D-09 XBig12= 2.86D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.230 -11.320 205.968 7.694 15.242 96.498 558.219 -25.310 452.638 17.126 58.508 171.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2009.700S 2018-01-19T03:22:20.000+01:00 -18.74635 -14.05338 -10.01705 -9.96678 -9.96629 -9.92513 -9.92350 -9.92302 -9.92217 -9.92162 -9.92099 -9.91543 -9.91463 -9.91456 -9.91289 -9.91259 -9.91092 -0.95962 -0.87391 -0.82351 -0.77710 -0.74964 -0.72107 -0.69703 -0.68666 -0.68488 -0.65236 -0.62553 -0.59522 -0.55579 -0.55103 -0.53153 -0.52034 -0.48658 -0.47288 -0.44364 -0.43523 -0.42202 -0.41619 -0.40369 -0.40224 -0.39525 -0.39175 -0.37866 -0.37359 -0.36720 -0.35855 -0.35332 -0.34249 -0.33042 -0.32389 -0.32127 -0.30807 -0.30457 -0.28458 -0.24727 -0.24108 -0.23451 -0.23181 -0.22478 -0.21164 -0.19196 -0.09634 -0.07045 -0.04084 -0.03598 -0.01310 0.00577 0.03604 0.04729 0.05633 0.06132 0.08118 0.08802 0.09595 0.09900 0.11510 0.12121 0.12679 0.12853 0.13067 0.13800 0.14557 0.15508 0.16321 0.16979 0.17154 0.18162 0.19572 0.20387 0.21112 0.21950 0.22494 0.24167 0.24299 0.24461 0.25745 0.26320 0.26921 0.27412 0.28022 0.28514 0.29654 0.29931 0.30691 0.31883 0.31917 0.32504 0.33100 0.33456 0.34855 0.35417 0.36192 0.36335 0.36580 0.37356 0.37685 0.38067 0.39073 0.39463 0.40191 0.40973 0.41326 0.41816 0.42502 0.42955 0.43591 0.44231 0.45686 0.45872 0.48036 0.49417 0.50467 0.50770 0.51295 0.51894 0.52628 0.53126 0.54337 0.55262 0.57532 0.59262 0.60361 0.61034 0.62421 0.63164 0.64350 0.66001 0.69578 0.71026 0.72399 0.73543 0.76249 0.76465 0.78364 0.82115 0.82931 0.83936 0.88909 0.90748 0.92836 0.93816 0.95250 0.96220 0.97570 0.98919 0.99924 1.00991 1.01486 1.04205 1.07357 1.12735 1.13942 1.14592 1.15927 1.19519 1.19770 1.21372 1.22084 1.23352 1.29092 1.34236 1.38655 1.40802 1.44802 1.46228 1.67683 6.55626 22.26609 22.40234 22.44370 22.51717 22.56979 22.58640 22.60260 22.61279 22.63155 22.66350 22.70000 22.72400 22.74198 22.78711 22.81287 31.48358 41.53634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.026699 -0.254047 -0.449837 -0.822591 0.384530 0.197471 0.343798 0.201709 -0.525243 -0.387189 -0.384654 -0.397594 0.522463 -0.479197 -0.239455 -0.224951 0.212935 -0.799238 0.323744 0.330165 0.243092 0.254472 0.240266 0.220689 0.230392 0.228142 0.311261 0.237748 0.271477 0.236341 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O N C C C C C C C C C C C C C C C -0.026699 -0.254047 -0.138576 -0.498847 0.384530 0.197471 0.343798 0.201709 -0.195078 -0.144097 -0.130183 -0.157328 0.522463 -0.258508 -0.009062 0.003192 0.212935 -0.053672 0.00000 -6.07637138e-01 -2.14087515e+00 -1.30260599e-01 3.20230313e+02 -1.13201733e+01 2.05968100e+02 7.69381175e+00 1.52423432e+01 9.64980075e+01 -77.1276 -7.1768 -5.4515 -4.4408 -0.0005 -0.0003 0.0003 33.4830 57.5818 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -77.1203 33.4633 57.5766 69.4022 76.6651 107.6201 116.5292 149.9331 186.5188 237.2216 243.6617 277.2553 345.7364 350.1516 413.4577 432.5717 445.6011 479.0098 517.0216 544.5266 564.7435 572.8399 594.8620 642.3523 642.8356 648.3858 662.2704 733.9936 746.2807 766.2467 775.5987 790.9193 829.9183 842.1416 882.6665 924.1713 934.0014 945.5277 952.1004 952.4803 988.0738 989.8536 1001.6185 1026.7943 1030.6099 1096.8644 1122.3458 1128.3574 1146.8040 1168.6042 1178.5477 1201.7806 1218.7990 1234.9316 1274.1501 1290.5836 1308.7631 1368.6453 1374.8387 1387.9135 1440.5347 1447.9247 1456.6415 1462.7709 1467.9533 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